REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kih_1_C DATA FIRST_RESID 3 DATA SEQUENCE GWSNFKFLFL SPGGELYGVL NDKIYKGTPP THXXDNWLGR AKKIGDGGWN DATA SEQUENCE QFQFLFFDPN GYLYAVSKDK LYKAPPPQSD TDNWIARATE IGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 3 G C 0.000 174.927 174.900 0.044 0.000 0.946 3 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 4 W N 1.654 123.058 121.300 0.174 0.000 2.336 4 W HA -0.117 4.538 4.660 -0.007 0.000 0.277 4 W C 2.369 179.066 176.519 0.298 0.000 1.211 4 W CA 1.439 58.936 57.345 0.253 0.000 1.187 4 W CB 0.129 29.633 29.460 0.073 0.000 1.132 4 W HN 0.510 nan 8.180 nan 0.000 0.562 5 S N 0.093 116.006 115.700 0.355 0.000 2.423 5 S HA -0.175 4.291 4.470 -0.006 0.000 0.231 5 S C 1.448 176.158 174.600 0.185 0.000 1.014 5 S CA 1.205 59.543 58.200 0.231 0.000 0.965 5 S CB -0.389 62.891 63.200 0.133 0.000 0.785 5 S HN 0.320 nan 8.310 nan 0.000 0.495 6 N N 0.846 119.620 118.700 0.123 0.000 2.289 6 N HA 0.011 4.747 4.740 -0.006 0.000 0.184 6 N C -0.010 175.468 175.510 -0.053 0.000 1.016 6 N CA 0.571 53.598 53.050 -0.038 0.000 0.872 6 N CB -0.379 37.991 38.487 -0.194 0.000 0.973 6 N HN 0.334 nan 8.380 nan 0.000 0.433 7 F N 1.025 121.004 119.950 0.047 0.000 2.518 7 F HA 0.074 4.596 4.527 -0.008 0.000 0.359 7 F C 1.823 177.640 175.800 0.028 0.000 1.118 7 F CA -0.049 58.000 58.000 0.081 0.000 1.287 7 F CB 0.791 39.885 39.000 0.158 0.000 1.132 7 F HN -0.141 nan 8.300 nan 0.000 0.587 8 K N 1.951 122.448 120.400 0.161 0.000 2.314 8 K HA 0.144 4.460 4.320 -0.006 0.000 0.198 8 K C -0.564 175.804 176.600 -0.387 0.000 1.045 8 K CA 0.727 56.922 56.287 -0.153 0.000 0.988 8 K CB 0.267 32.621 32.500 -0.244 0.000 0.783 8 K HN 0.487 nan 8.250 nan 0.000 0.484 9 F N 0.541 120.678 119.950 0.312 0.000 2.561 9 F HA 0.400 4.924 4.527 -0.006 0.000 0.313 9 F C -1.065 174.916 175.800 0.302 0.000 1.126 9 F CA -1.201 56.999 58.000 0.333 0.000 0.918 9 F CB 1.980 41.227 39.000 0.411 0.000 1.199 9 F HN -0.257 nan 8.300 nan 0.000 0.444 10 L N 5.957 127.442 121.223 0.437 0.000 2.541 10 L HA 0.685 5.021 4.340 -0.006 0.000 0.266 10 L C -1.564 175.444 176.870 0.228 0.000 0.966 10 L CA -0.476 54.455 54.840 0.152 0.000 0.871 10 L CB 1.071 43.126 42.059 -0.006 0.000 1.232 10 L HN 0.504 nan 8.230 nan 0.000 0.408 11 F N 2.815 122.819 119.950 0.089 0.000 2.713 11 F HA 0.753 5.277 4.527 -0.006 0.000 0.311 11 F C -1.851 173.993 175.800 0.074 0.000 1.141 11 F CA -1.254 56.778 58.000 0.054 0.000 0.939 11 F CB 1.115 40.137 39.000 0.035 0.000 1.325 11 F HN 0.173 nan 8.300 nan 0.000 0.453 12 L N 2.065 123.449 121.223 0.269 0.000 2.344 12 L HA 0.684 5.020 4.340 -0.006 0.000 0.272 12 L C 0.100 177.104 176.870 0.225 0.000 1.035 12 L CA -1.023 53.923 54.840 0.177 0.000 0.807 12 L CB 2.066 44.179 42.059 0.091 0.000 1.237 12 L HN 0.892 nan 8.230 nan 0.000 0.442 13 S N 0.350 116.170 115.700 0.199 0.000 2.541 13 S HA 0.392 4.858 4.470 -0.006 0.000 0.283 13 S C -1.931 172.723 174.600 0.090 0.000 1.196 13 S CA -1.231 57.058 58.200 0.147 0.000 1.062 13 S CB 1.502 64.854 63.200 0.253 0.000 1.009 13 S HN 0.389 nan 8.310 nan 0.000 0.502 14 P HA -0.106 nan 4.420 nan 0.000 0.219 14 P C 1.480 178.803 177.300 0.040 0.000 1.153 14 P CA 1.816 64.937 63.100 0.035 0.000 0.865 14 P CB -0.371 31.341 31.700 0.020 0.000 0.788 15 G N -2.051 106.784 108.800 0.058 0.000 2.776 15 G HA2 0.148 4.104 3.960 -0.006 0.000 0.209 15 G HA3 0.148 4.104 3.960 -0.006 0.000 0.209 15 G C 1.120 176.048 174.900 0.046 0.000 1.145 15 G CA 0.575 45.706 45.100 0.053 0.000 0.791 15 G HN 0.485 nan 8.290 nan 0.000 0.530 16 G N -0.724 108.106 108.800 0.050 0.000 2.141 16 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.242 16 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.242 16 G C 0.030 174.949 174.900 0.032 0.000 0.982 16 G CA 0.218 45.336 45.100 0.030 0.000 0.662 16 G HN 0.552 nan 8.290 nan 0.000 0.527 17 E N -0.606 119.638 120.200 0.072 0.000 2.277 17 E HA 0.578 4.924 4.350 -0.006 0.000 0.274 17 E C -0.341 176.304 176.600 0.074 0.000 1.022 17 E CA -0.926 55.504 56.400 0.049 0.000 0.853 17 E CB 1.683 31.412 29.700 0.049 0.000 1.086 17 E HN 0.157 nan 8.360 nan 0.000 0.397 18 L N 3.709 124.921 121.223 -0.018 0.000 2.275 18 L HA 0.280 4.616 4.340 -0.006 0.000 0.288 18 L C -1.579 175.222 176.870 -0.116 0.000 1.046 18 L CA -0.195 54.622 54.840 -0.039 0.000 0.805 18 L CB 0.159 42.173 42.059 -0.075 0.000 1.193 18 L HN 0.394 nan 8.230 nan 0.000 0.426 19 Y N 3.287 123.373 120.300 -0.357 0.000 2.341 19 Y HA 0.708 5.254 4.550 -0.006 0.000 0.337 19 Y C 0.719 176.346 175.900 -0.455 0.000 1.014 19 Y CA -0.537 57.279 58.100 -0.474 0.000 1.111 19 Y CB 2.122 40.010 38.460 -0.953 0.000 1.194 19 Y HN 0.679 nan 8.280 nan 0.000 0.462 20 G N 2.086 110.897 108.800 0.018 0.000 2.666 20 G HA2 0.541 4.497 3.960 -0.006 0.000 0.303 20 G HA3 0.541 4.497 3.960 -0.006 0.000 0.303 20 G C -1.847 173.386 174.900 0.555 0.000 1.412 20 G CA -0.660 44.573 45.100 0.222 0.000 0.979 20 G HN 0.438 nan 8.290 nan 0.000 0.507 21 V N 2.940 123.222 119.914 0.614 0.000 2.383 21 V HA 0.536 4.653 4.120 -0.006 0.000 0.275 21 V C -0.452 175.918 176.094 0.461 0.000 1.036 21 V CA -0.644 61.970 62.300 0.524 0.000 0.889 21 V CB 1.208 33.368 31.823 0.561 0.000 0.985 21 V HN 0.620 nan 8.190 nan 0.000 0.459 22 L N 7.012 128.394 121.223 0.265 0.000 2.404 22 L HA 0.616 4.953 4.340 -0.006 0.000 0.272 22 L C 0.283 177.172 176.870 0.032 0.000 0.980 22 L CA 0.306 55.131 54.840 -0.025 0.000 0.836 22 L CB 0.981 42.801 42.059 -0.398 0.000 1.238 22 L HN 0.708 nan 8.230 nan 0.000 0.408 23 N N 2.728 121.429 118.700 0.001 0.000 1.518 23 N HA -0.318 4.418 4.740 -0.006 0.000 0.146 23 N C 0.287 175.835 175.510 0.063 0.000 0.621 23 N CA 2.137 55.200 53.050 0.022 0.000 1.108 23 N CB -0.720 37.768 38.487 0.001 0.000 1.310 23 N HN 0.886 nan 8.380 nan 0.000 0.457 24 D N 1.527 121.958 120.400 0.052 0.000 2.379 24 D HA 0.158 4.794 4.640 -0.006 0.000 0.208 24 D C 0.182 176.507 176.300 0.041 0.000 1.065 24 D CA 0.653 54.684 54.000 0.052 0.000 0.848 24 D CB 0.246 41.066 40.800 0.032 0.000 0.949 24 D HN 0.438 nan 8.370 nan 0.000 0.509 25 K N 0.176 120.596 120.400 0.032 0.000 2.168 25 K HA 0.618 4.934 4.320 -0.006 0.000 0.239 25 K C -0.595 175.980 176.600 -0.041 0.000 0.999 25 K CA -0.930 55.318 56.287 -0.067 0.000 0.900 25 K CB 2.488 34.881 32.500 -0.178 0.000 1.111 25 K HN -0.035 nan 8.250 nan 0.000 0.452 26 I N 1.225 121.688 120.570 -0.179 0.000 2.545 26 I HA 0.354 4.520 4.170 -0.006 0.000 0.292 26 I C -1.641 174.293 176.117 -0.305 0.000 1.040 26 I CA -0.816 60.448 61.300 -0.060 0.000 1.068 26 I CB 1.047 39.095 38.000 0.080 0.000 1.251 26 I HN 0.508 nan 8.210 nan 0.000 0.424 27 Y N 5.811 126.156 120.300 0.074 0.000 2.429 27 Y HA 0.499 5.046 4.550 -0.004 0.000 0.342 27 Y C -0.433 175.376 175.900 -0.152 0.000 1.004 27 Y CA -0.676 57.425 58.100 0.001 0.000 1.075 27 Y CB 1.838 40.349 38.460 0.084 0.000 1.214 27 Y HN 0.358 nan 8.280 nan 0.000 0.455 28 K N 1.921 122.265 120.400 -0.094 0.000 2.463 28 K HA 0.789 5.105 4.320 -0.006 0.000 0.255 28 K C -0.859 175.642 176.600 -0.165 0.000 0.942 28 K CA -0.409 55.656 56.287 -0.370 0.000 0.814 28 K CB 1.283 33.470 32.500 -0.522 0.000 1.122 28 K HN 0.915 nan 8.250 nan 0.000 0.425 29 G N 1.086 109.800 108.800 -0.144 0.000 2.600 29 G HA2 0.270 4.226 3.960 -0.006 0.000 0.293 29 G HA3 0.270 4.226 3.960 -0.006 0.000 0.293 29 G C -1.270 173.602 174.900 -0.047 0.000 1.408 29 G CA -0.653 44.413 45.100 -0.056 0.000 0.782 29 G HN 0.386 nan 8.290 nan 0.000 0.482 30 T N 2.896 117.437 114.554 -0.021 0.000 2.870 30 T HA 0.445 4.791 4.350 -0.006 0.000 0.300 30 T C -2.081 172.610 174.700 -0.015 0.000 0.989 30 T CA -0.211 61.877 62.100 -0.021 0.000 1.139 30 T CB 1.046 69.903 68.868 -0.017 0.000 0.920 30 T HN 0.279 nan 8.240 nan 0.000 0.537 31 P HA 0.198 nan 4.420 nan 0.000 0.266 31 P C -2.327 174.941 177.300 -0.054 0.000 1.195 31 P CA -1.103 61.955 63.100 -0.069 0.000 0.768 31 P CB -0.432 31.211 31.700 -0.096 0.000 0.838 32 P HA 0.177 nan 4.420 nan 0.000 0.271 32 P C -0.491 176.767 177.300 -0.069 0.000 1.233 32 P CA 0.173 63.264 63.100 -0.016 0.000 0.789 32 P CB 0.486 32.192 31.700 0.010 0.000 0.951 33 T N -0.205 114.330 114.554 -0.031 0.000 2.900 33 T HA 0.275 4.621 4.350 -0.006 0.000 0.295 33 T C -0.136 174.585 174.700 0.035 0.000 1.044 33 T CA -0.475 61.588 62.100 -0.062 0.000 0.995 33 T CB 0.498 69.345 68.868 -0.036 0.000 1.072 33 T HN 0.369 nan 8.240 nan 0.000 0.473 38 N N -0.167 118.596 118.700 0.105 0.000 2.697 38 N HA 0.163 4.899 4.740 -0.006 0.000 0.253 38 N C -0.161 175.423 175.510 0.124 0.000 1.604 38 N CA -0.500 52.610 53.050 0.100 0.000 0.772 38 N CB 0.112 38.631 38.487 0.053 0.000 1.267 38 N HN 0.090 nan 8.380 nan 0.000 0.510 39 W N 2.756 124.060 121.300 0.006 0.000 2.301 39 W HA -0.141 4.519 4.660 -0.001 0.000 0.325 39 W C 0.873 177.391 176.519 -0.001 0.000 1.250 39 W CA 2.148 59.495 57.345 0.003 0.000 1.261 39 W CB 0.163 29.624 29.460 0.002 0.000 1.157 39 W HN 0.481 nan 8.180 nan 0.000 0.473 40 L N -2.385 118.740 121.223 -0.163 0.000 4.623 40 L HA 0.360 4.696 4.340 -0.006 0.000 0.468 40 L C 1.023 177.950 176.870 0.094 0.000 0.911 40 L CA 0.863 55.866 54.840 0.271 0.000 1.860 40 L CB -0.789 41.410 42.059 0.234 0.000 2.029 40 L HN -0.034 nan 8.230 nan 0.000 0.620 41 G N 0.401 109.145 108.800 -0.094 0.000 2.509 41 G HA2 0.466 4.422 3.960 -0.006 0.000 0.269 41 G HA3 0.466 4.422 3.960 -0.006 0.000 0.269 41 G C -0.670 174.165 174.900 -0.109 0.000 1.416 41 G CA -0.696 44.265 45.100 -0.231 0.000 1.052 41 G HN 0.277 nan 8.290 nan 0.000 0.542 42 R N -0.798 119.633 120.500 -0.114 0.000 2.410 42 R HA 0.663 4.999 4.340 -0.006 0.000 0.288 42 R C 0.112 176.276 176.300 -0.227 0.000 1.051 42 R CA -0.111 55.889 56.100 -0.166 0.000 1.021 42 R CB 1.147 31.385 30.300 -0.102 0.000 1.032 42 R HN 0.544 nan 8.270 nan 0.000 0.481 43 A N 2.136 124.764 122.820 -0.321 0.000 2.326 43 A HA 0.675 4.991 4.320 -0.006 0.000 0.303 43 A C -0.774 176.529 177.584 -0.467 0.000 1.164 43 A CA -0.727 51.128 52.037 -0.302 0.000 0.929 43 A CB 1.008 19.874 19.000 -0.222 0.000 1.363 43 A HN 0.736 nan 8.150 nan 0.000 0.498 44 K N 0.321 120.511 120.400 -0.350 0.000 2.553 44 K HA 0.353 4.669 4.320 -0.006 0.000 0.250 44 K C -1.439 175.066 176.600 -0.158 0.000 0.953 44 K CA -0.470 55.696 56.287 -0.200 0.000 0.800 44 K CB 1.464 33.870 32.500 -0.156 0.000 1.243 44 K HN 0.588 nan 8.250 nan 0.000 0.435 45 K N 4.905 125.240 120.400 -0.108 0.000 2.292 45 K HA 0.171 4.487 4.320 -0.006 0.000 0.290 45 K C 0.272 176.840 176.600 -0.052 0.000 1.083 45 K CA -0.147 56.093 56.287 -0.079 0.000 0.918 45 K CB 0.527 32.999 32.500 -0.046 0.000 1.089 45 K HN 0.638 nan 8.250 nan 0.000 0.473 46 I N 2.658 123.182 120.570 -0.077 0.000 3.645 46 I HA 0.244 4.410 4.170 -0.006 0.000 0.300 46 I C 0.385 176.505 176.117 0.005 0.000 1.260 46 I CA 0.157 61.422 61.300 -0.058 0.000 1.365 46 I CB 0.933 38.870 38.000 -0.105 0.000 1.077 46 I HN 0.714 nan 8.210 nan 0.000 0.439 47 G N -0.507 108.307 108.800 0.023 0.000 2.742 47 G HA2 0.347 4.303 3.960 -0.006 0.000 0.296 47 G HA3 0.347 4.303 3.960 -0.006 0.000 0.296 47 G C -2.065 173.017 174.900 0.303 0.000 1.436 47 G CA -0.390 44.892 45.100 0.303 0.000 0.928 47 G HN -0.138 nan 8.290 nan 0.000 0.520 48 D N 0.443 121.035 120.400 0.321 0.000 2.469 48 D HA 0.552 5.188 4.640 -0.006 0.000 0.251 48 D C 0.375 176.801 176.300 0.210 0.000 1.173 48 D CA 0.833 54.969 54.000 0.227 0.000 0.882 48 D CB 1.080 41.953 40.800 0.123 0.000 1.129 48 D HN 1.523 nan 8.370 nan 0.000 0.549 49 G N 1.695 110.638 108.800 0.238 0.000 2.712 49 G HA2 0.365 4.322 3.960 -0.006 0.000 0.686 49 G HA3 0.365 4.322 3.960 -0.006 0.000 0.686 49 G C 0.712 175.573 174.900 -0.065 0.000 1.181 49 G CA 0.038 45.193 45.100 0.091 0.000 0.762 49 G HN 1.300 nan 8.290 nan 0.000 0.641 50 G N -0.695 108.025 108.800 -0.133 0.000 2.179 50 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.260 50 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.260 50 G C 1.216 175.860 174.900 -0.427 0.000 0.977 50 G CA 1.132 46.035 45.100 -0.329 0.000 0.641 50 G HN 1.490 nan 8.290 nan 0.000 0.533 51 W N 1.358 122.662 121.300 0.006 0.000 2.518 51 W HA 0.149 4.806 4.660 -0.005 0.000 0.273 51 W C 2.151 178.694 176.519 0.039 0.000 1.247 51 W CA 0.827 58.234 57.345 0.104 0.000 1.288 51 W CB -0.142 29.399 29.460 0.135 0.000 1.107 51 W HN 0.497 nan 8.180 nan 0.000 0.586 52 N N 0.129 118.906 118.700 0.128 0.000 2.521 52 N HA -0.102 4.634 4.740 -0.006 0.000 0.188 52 N C 1.267 176.729 175.510 -0.080 0.000 1.146 52 N CA 0.486 53.572 53.050 0.060 0.000 0.893 52 N CB -0.731 37.790 38.487 0.057 0.000 0.975 52 N HN 0.222 nan 8.380 nan 0.000 0.451 53 Q N -0.325 119.291 119.800 -0.307 0.000 2.173 53 Q HA -0.101 4.236 4.340 -0.006 0.000 0.208 53 Q C -0.358 175.462 176.000 -0.300 0.000 0.989 53 Q CA 1.111 56.637 55.803 -0.461 0.000 0.872 53 Q CB -0.131 28.006 28.738 -1.002 0.000 0.909 53 Q HN 0.497 nan 8.270 nan 0.000 0.420 54 F N -0.294 119.702 119.950 0.077 0.000 2.384 54 F HA 0.062 4.585 4.527 -0.007 0.000 0.338 54 F C 1.383 177.196 175.800 0.022 0.000 1.103 54 F CA -0.720 57.341 58.000 0.101 0.000 1.157 54 F CB 0.911 40.011 39.000 0.167 0.000 1.167 54 F HN -0.154 nan 8.300 nan 0.000 0.529 55 Q N 1.646 121.543 119.800 0.162 0.000 2.123 55 Q HA 0.174 4.510 4.340 -0.006 0.000 0.196 55 Q C -0.728 174.988 176.000 -0.473 0.000 0.958 55 Q CA 1.173 56.843 55.803 -0.222 0.000 0.841 55 Q CB 0.185 28.714 28.738 -0.348 0.000 0.915 55 Q HN 0.510 nan 8.270 nan 0.000 0.455 56 F N -0.885 119.239 119.950 0.290 0.000 2.577 56 F HA 0.627 5.150 4.527 -0.008 0.000 0.318 56 F C -0.895 175.091 175.800 0.311 0.000 1.065 56 F CA -1.357 56.835 58.000 0.319 0.000 0.929 56 F CB 1.815 41.050 39.000 0.391 0.000 1.237 56 F HN -0.232 nan 8.300 nan 0.000 0.468 57 L N 4.210 125.750 121.223 0.527 0.000 2.737 57 L HA 0.617 4.953 4.340 -0.006 0.000 0.261 57 L C -1.768 175.219 176.870 0.195 0.000 0.949 57 L CA -0.443 54.477 54.840 0.133 0.000 0.952 57 L CB 1.148 43.199 42.059 -0.015 0.000 1.337 57 L HN 0.552 nan 8.230 nan 0.000 0.430 58 F N 2.142 122.048 119.950 -0.074 0.000 2.773 58 F HA 0.693 5.216 4.527 -0.006 0.000 0.314 58 F C -1.691 174.069 175.800 -0.067 0.000 1.160 58 F CA -1.442 56.542 58.000 -0.026 0.000 0.920 58 F CB 0.855 39.886 39.000 0.052 0.000 1.323 58 F HN 0.174 nan 8.300 nan 0.000 0.457 59 F N 1.093 121.211 119.950 0.280 0.000 2.425 59 F HA 0.377 4.900 4.527 -0.007 0.000 0.331 59 F C 0.553 176.540 175.800 0.311 0.000 1.085 59 F CA -0.367 57.770 58.000 0.227 0.000 1.028 59 F CB 0.971 40.055 39.000 0.140 0.000 1.177 59 F HN 0.494 nan 8.300 nan 0.000 0.487 60 D N 3.101 123.865 120.400 0.607 0.000 2.382 60 D HA 0.109 4.745 4.640 -0.006 0.000 0.245 60 D C -1.525 174.990 176.300 0.358 0.000 1.120 60 D CA -1.474 52.823 54.000 0.495 0.000 0.890 60 D CB 1.531 42.668 40.800 0.562 0.000 1.201 60 D HN 0.194 nan 8.370 nan 0.000 0.433 61 P HA -0.089 nan 4.420 nan 0.000 0.222 61 P C 0.670 178.065 177.300 0.160 0.000 1.142 61 P CA 0.913 64.111 63.100 0.164 0.000 0.788 61 P CB 0.303 32.076 31.700 0.121 0.000 0.767 62 N N -1.676 117.164 118.700 0.234 0.000 2.336 62 N HA 0.040 4.776 4.740 -0.006 0.000 0.189 62 N C 1.167 176.806 175.510 0.214 0.000 1.113 62 N CA 1.048 54.243 53.050 0.241 0.000 0.858 62 N CB 0.202 38.898 38.487 0.349 0.000 0.970 62 N HN 0.127 nan 8.380 nan 0.000 0.471 63 G N 0.592 109.541 108.800 0.249 0.000 2.132 63 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.234 63 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.234 63 G C -0.436 174.653 174.900 0.314 0.000 0.989 63 G CA -0.268 44.936 45.100 0.174 0.000 0.676 63 G HN 0.300 nan 8.290 nan 0.000 0.522 64 Y N -0.907 119.589 120.300 0.327 0.000 2.299 64 Y HA 0.606 5.152 4.550 -0.007 0.000 0.326 64 Y C 0.643 176.620 175.900 0.128 0.000 1.164 64 Y CA -0.775 57.444 58.100 0.198 0.000 1.234 64 Y CB 1.331 39.812 38.460 0.035 0.000 1.219 64 Y HN 0.257 nan 8.280 nan 0.000 0.497 65 L N 4.029 125.267 121.223 0.025 0.000 2.307 65 L HA 0.476 4.812 4.340 -0.006 0.000 0.282 65 L C -1.638 175.058 176.870 -0.290 0.000 1.051 65 L CA -0.703 53.871 54.840 -0.443 0.000 0.804 65 L CB 0.241 41.895 42.059 -0.675 0.000 1.197 65 L HN 0.454 nan 8.230 nan 0.000 0.431 66 Y N 3.609 123.594 120.300 -0.526 0.000 2.487 66 Y HA 0.828 5.374 4.550 -0.006 0.000 0.337 66 Y C 0.214 175.809 175.900 -0.509 0.000 1.076 66 Y CA -0.235 57.557 58.100 -0.513 0.000 1.115 66 Y CB 2.048 39.864 38.460 -1.073 0.000 1.235 66 Y HN 0.788 nan 8.280 nan 0.000 0.468 67 A N 1.180 124.015 122.820 0.025 0.000 2.574 67 A HA 0.809 5.125 4.320 -0.006 0.000 0.297 67 A C -2.042 175.764 177.584 0.370 0.000 1.062 67 A CA -0.698 51.334 52.037 -0.009 0.000 0.686 67 A CB 1.199 19.799 19.000 -0.667 0.000 1.285 67 A HN 0.442 nan 8.150 nan 0.000 0.403 68 V N 1.073 121.291 119.914 0.507 0.000 2.487 68 V HA 0.816 4.932 4.120 -0.006 0.000 0.298 68 V C -0.005 176.469 176.094 0.632 0.000 1.028 68 V CA -0.372 62.264 62.300 0.559 0.000 0.860 68 V CB 1.577 33.764 31.823 0.606 0.000 0.991 68 V HN 1.059 nan 8.190 nan 0.000 0.427 69 S N 4.570 120.607 115.700 0.561 0.000 2.614 69 S HA 0.506 4.972 4.470 -0.006 0.000 0.275 69 S C -0.098 174.661 174.600 0.266 0.000 1.161 69 S CA -0.440 57.992 58.200 0.388 0.000 0.969 69 S CB 0.917 64.336 63.200 0.364 0.000 1.059 69 S HN 1.135 nan 8.310 nan 0.000 0.482 70 K N 3.600 124.093 120.400 0.155 0.000 3.071 70 K HA -0.189 4.127 4.320 -0.006 0.000 0.265 70 K C -0.574 176.089 176.600 0.105 0.000 1.060 70 K CA 1.650 58.002 56.287 0.108 0.000 0.767 70 K CB -2.469 30.088 32.500 0.096 0.000 1.241 70 K HN 0.737 nan 8.250 nan 0.000 0.486 71 D N -0.869 119.603 120.400 0.120 0.000 3.076 71 D HA -0.161 4.475 4.640 -0.006 0.000 0.218 71 D C -0.602 175.732 176.300 0.057 0.000 1.156 71 D CA 2.172 56.230 54.000 0.095 0.000 0.921 71 D CB -0.636 40.203 40.800 0.065 0.000 1.113 71 D HN 0.901 nan 8.370 nan 0.000 0.418 72 K N -0.208 120.220 120.400 0.047 0.000 2.378 72 K HA 0.630 4.946 4.320 -0.006 0.000 0.252 72 K C -0.594 175.889 176.600 -0.196 0.000 0.931 72 K CA -1.097 55.119 56.287 -0.118 0.000 0.794 72 K CB 2.611 34.962 32.500 -0.248 0.000 1.181 72 K HN -0.066 nan 8.250 nan 0.000 0.425 73 L N 2.884 123.986 121.223 -0.201 0.000 2.312 73 L HA 0.416 4.752 4.340 -0.006 0.000 0.281 73 L C -1.541 175.172 176.870 -0.261 0.000 1.070 73 L CA -0.161 54.638 54.840 -0.069 0.000 0.805 73 L CB 0.256 42.359 42.059 0.073 0.000 1.174 73 L HN 0.596 nan 8.230 nan 0.000 0.434 74 Y N 4.054 124.432 120.300 0.131 0.000 2.446 74 Y HA 0.594 5.140 4.550 -0.007 0.000 0.345 74 Y C -0.201 175.666 175.900 -0.055 0.000 0.984 74 Y CA -0.687 57.421 58.100 0.014 0.000 1.058 74 Y CB 1.827 40.291 38.460 0.007 0.000 1.220 74 Y HN 0.476 nan 8.280 nan 0.000 0.455 75 K N 2.123 122.495 120.400 -0.048 0.000 2.468 75 K HA 0.920 5.236 4.320 -0.006 0.000 0.252 75 K C -1.859 174.657 176.600 -0.140 0.000 0.932 75 K CA -0.552 55.600 56.287 -0.225 0.000 0.794 75 K CB 1.798 34.011 32.500 -0.478 0.000 1.241 75 K HN 0.837 nan 8.250 nan 0.000 0.428 76 A N 3.875 126.728 122.820 0.055 0.000 2.567 76 A HA 0.536 4.852 4.320 -0.006 0.000 0.291 76 A C -3.067 174.731 177.584 0.357 0.000 1.048 76 A CA -1.170 50.949 52.037 0.136 0.000 0.661 76 A CB 1.318 20.172 19.000 -0.243 0.000 1.288 76 A HN 0.486 nan 8.150 nan 0.000 0.424 77 P HA 0.291 nan 4.420 nan 0.000 0.268 77 P C -2.491 175.006 177.300 0.329 0.000 1.208 77 P CA -0.521 62.636 63.100 0.094 0.000 0.777 77 P CB -0.166 31.494 31.700 -0.066 0.000 0.875 78 P HA 0.193 nan 4.420 nan 0.000 0.274 78 P C -2.468 174.953 177.300 0.201 0.000 1.237 78 P CA -1.827 61.376 63.100 0.172 0.000 0.793 78 P CB -0.902 30.919 31.700 0.201 0.000 0.977 79 P HA 0.099 nan 4.420 nan 0.000 0.271 79 P C 0.441 177.797 177.300 0.094 0.000 1.216 79 P CA 0.158 63.374 63.100 0.193 0.000 0.776 79 P CB 0.660 32.502 31.700 0.236 0.000 0.881 80 Q N 0.352 120.200 119.800 0.080 0.000 2.402 80 Q HA 0.087 4.423 4.340 -0.006 0.000 0.206 80 Q C 0.711 176.728 176.000 0.029 0.000 0.919 80 Q CA 0.735 56.562 55.803 0.040 0.000 0.923 80 Q CB 0.318 29.074 28.738 0.030 0.000 1.048 80 Q HN 0.689 nan 8.270 nan 0.000 0.515 81 S N -0.552 115.176 115.700 0.048 0.000 2.565 81 S HA 0.138 4.604 4.470 -0.006 0.000 0.269 81 S C 0.191 174.832 174.600 0.069 0.000 1.153 81 S CA -0.557 57.666 58.200 0.038 0.000 0.835 81 S CB 1.310 64.528 63.200 0.030 0.000 1.122 81 S HN 0.119 nan 8.310 nan 0.000 0.462 82 D N 0.689 121.126 120.400 0.062 0.000 2.384 82 D HA -0.110 4.526 4.640 -0.006 0.000 0.222 82 D C 1.214 177.574 176.300 0.100 0.000 0.976 82 D CA 1.312 55.370 54.000 0.096 0.000 0.915 82 D CB -0.351 40.494 40.800 0.075 0.000 0.896 82 D HN 0.525 nan 8.370 nan 0.000 0.523 83 T N 0.054 114.653 114.554 0.075 0.000 2.896 83 T HA -0.128 4.218 4.350 -0.006 0.000 0.263 83 T C 0.402 175.150 174.700 0.079 0.000 1.050 83 T CA 0.150 62.289 62.100 0.065 0.000 1.140 83 T CB -0.478 68.416 68.868 0.044 0.000 0.877 83 T HN -0.003 nan 8.240 nan 0.000 0.457 84 D N 3.033 123.489 120.400 0.093 0.000 2.455 84 D HA -0.065 4.571 4.640 -0.006 0.000 0.265 84 D C -0.110 176.287 176.300 0.163 0.000 1.284 84 D CA 0.166 54.236 54.000 0.117 0.000 0.944 84 D CB -0.341 40.536 40.800 0.129 0.000 1.121 84 D HN 0.238 nan 8.370 nan 0.000 0.525 85 N N 4.289 123.061 118.700 0.120 0.000 2.401 85 N HA -0.027 4.709 4.740 -0.006 0.000 0.255 85 N C 0.518 176.113 175.510 0.142 0.000 1.110 85 N CA -0.333 52.787 53.050 0.117 0.000 0.949 85 N CB 0.204 38.716 38.487 0.041 0.000 1.110 85 N HN 0.562 nan 8.380 nan 0.000 0.490 86 W N 6.097 127.415 121.300 0.031 0.000 2.423 86 W HA -0.022 4.635 4.660 -0.005 0.000 0.321 86 W C 1.878 178.358 176.519 -0.065 0.000 1.180 86 W CA 1.452 58.816 57.345 0.032 0.000 1.322 86 W CB -0.334 29.236 29.460 0.184 0.000 1.174 86 W HN 0.630 nan 8.180 nan 0.000 0.470 87 I N 0.820 121.332 120.570 -0.096 0.000 2.236 87 I HA -0.316 3.850 4.170 -0.006 0.000 0.249 87 I C 2.317 178.186 176.117 -0.413 0.000 1.102 87 I CA 1.836 62.867 61.300 -0.447 0.000 1.365 87 I CB -1.814 36.003 38.000 -0.305 0.000 1.051 87 I HN 0.112 nan 8.210 nan 0.000 0.420 88 A N 2.387 125.064 122.820 -0.239 0.000 1.940 88 A HA -0.197 4.119 4.320 -0.006 0.000 0.219 88 A C 2.439 179.914 177.584 -0.182 0.000 1.176 88 A CA 2.140 54.077 52.037 -0.167 0.000 0.631 88 A CB -0.649 18.294 19.000 -0.094 0.000 0.814 88 A HN 0.725 nan 8.150 nan 0.000 0.446 89 R N -1.048 119.306 120.500 -0.243 0.000 2.362 89 R HA 0.549 4.885 4.340 -0.006 0.000 0.227 89 R C 0.641 176.740 176.300 -0.334 0.000 0.905 89 R CA 0.456 56.422 56.100 -0.224 0.000 1.067 89 R CB -0.229 29.984 30.300 -0.145 0.000 1.078 89 R HN 0.270 nan 8.270 nan 0.000 0.516 90 A N 1.756 124.231 122.820 -0.575 0.000 2.454 90 A HA 0.211 4.527 4.320 -0.006 0.000 0.260 90 A C -0.090 177.366 177.584 -0.213 0.000 1.106 90 A CA 0.035 51.697 52.037 -0.625 0.000 0.780 90 A CB 0.635 18.875 19.000 -1.268 0.000 1.044 90 A HN 0.228 nan 8.150 nan 0.000 0.498 91 T N 1.776 116.254 114.554 -0.128 0.000 2.882 91 T HA 0.427 4.773 4.350 -0.006 0.000 0.287 91 T C 0.085 174.782 174.700 -0.005 0.000 0.992 91 T CA -0.480 61.596 62.100 -0.041 0.000 1.076 91 T CB 0.265 69.096 68.868 -0.061 0.000 0.961 91 T HN 0.763 nan 8.240 nan 0.000 0.490 92 E N 5.498 125.682 120.200 -0.026 0.000 2.227 92 E HA 0.558 4.904 4.350 -0.006 0.000 0.282 92 E C -0.159 176.370 176.600 -0.118 0.000 1.015 92 E CA -0.832 55.464 56.400 -0.174 0.000 0.823 92 E CB 0.815 30.320 29.700 -0.325 0.000 1.081 92 E HN 0.683 nan 8.360 nan 0.000 0.396 93 I N -0.879 119.624 120.570 -0.111 0.000 2.740 93 I HA 0.813 4.979 4.170 -0.006 0.000 0.303 93 I C 0.102 176.192 176.117 -0.044 0.000 1.044 93 I CA -1.010 60.260 61.300 -0.050 0.000 1.064 93 I CB 1.954 39.951 38.000 -0.004 0.000 1.249 93 I HN 0.804 nan 8.210 nan 0.000 0.433 94 G N 2.334 111.120 108.800 -0.023 0.000 3.436 94 G HA2 0.295 4.251 3.960 -0.006 0.000 0.685 94 G HA3 0.295 4.251 3.960 -0.006 0.000 0.685 94 G C -0.607 174.277 174.900 -0.027 0.000 1.039 94 G CA -0.041 45.048 45.100 -0.019 0.000 0.879 94 G HN 1.324 nan 8.290 nan 0.000 0.478 95 S N 0.000 115.690 115.700 -0.017 0.000 2.498 95 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 95 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 95 S CB 0.000 nan 63.200 nan 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517